MMsINC Database Search


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MMsINC code: MMs00640209

Type: Neutral
Formula: C₂₄H₂₄N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(CC)c1ccccc1

InChI:

InChI=1/C24H24N2O/c1-3-19(17-10-6-5-7-11-17)24(27)25-18-14-15-23-21(16-18)20-12-8-9-13-22(20)26(23)4-2/h5-16,19H,3-4H2,1-2H3,(H,25,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2322 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -6.49113	SlogP: 6.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0427675	Sterimol/B1: 2.60634	Sterimol/B2: 3.26496	Sterimol/B3: 4.45915
Sterimol/B4: 8.36145	Sterimol/L: 16.202

Surface and Volume Properties
Accessible surface: 649.24	Positive charged surface: 387.014	Negative charged surface: 250.837	Volume: 370.375
Hydrophobic surface: 577.267	Hydrophilic surface: 71.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.